ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate

C30H31N3O6 — CID 126410063

About ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate

ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 126410063) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate
• PubChem CID: 126410063
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1
• InChI: InChI=1S/C30H31N3O6/c1-5-36-30(35)22(4)38-26-12-8-23(9-13-26)18-31-32-29(34)28-17-16-27(39-28)19-37-25-14-10-24(11-15-25)33-20(2)6-7-21(33)3/h6-18,22H,5,19H2,1-4H3,(H,32,34)/b31-18+/t22-/m0/s1
• InChIKey: UDPOAIWRZGAZOE-RMLITALJSA-N
• XLogP: 5.36
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate (CID 126410063) is ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1.

What is the InChIKey of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate?

The InChIKey is UDPOAIWRZGAZOE-RMLITALJSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-5-36-30(35)22(4)38-26-12-8-23(9-13-26)18-31-32-29(34)28-17-16-27(39-28)19-37-25-14-10-24(11-15-25)33-20(2)6-7-21(33)3/h6-18,22H,5,19H2,1-4H3,(H,32,34)/b31-18+/t22-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate?

ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 529.59 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 126410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).